LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.5181212 3.5181212 3.5181212 Created orthogonal box = (0 0 0) to (35.181212 35.181212 35.181212) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.181212 35.181212 35.181212) create_atoms CPU = 0.001 seconds Initial system volume: 43544.4095973917 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_222110751402_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17390.503 -17390.503 -17542.035 -17542.035 293.15 293.15 43544.41 43544.41 3716.8055 3716.8055 1000 -17238.113 -17238.113 -17390.728 -17390.728 295.24469 295.24469 43902.84 43902.84 -236.48944 -236.48944 Loop time of 21.7308 on 1 procs for 1000 steps with 4000 atoms Performance: 3.976 ns/day, 6.036 hours/ns, 46.018 timesteps/s, 184.071 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.542 | 21.542 | 21.542 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03315 | 0.03315 | 0.03315 | 0.0 | 0.15 Output | 9.7814e-05 | 9.7814e-05 | 9.7814e-05 | 0.0 | 0.00 Modify | 0.13982 | 0.13982 | 0.13982 | 0.0 | 0.64 Other | | 0.01544 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 992000 ave 992000 max 992000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 992000 Ave neighs/atom = 248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.910574332101, Press = -38.2340044962327 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17238.113 -17238.113 -17390.728 -17390.728 295.24469 295.24469 43902.84 43902.84 -236.48944 -236.48944 2000 -17245.301 -17245.301 -17394.745 -17394.745 289.11064 289.11064 43907.153 43907.153 -672.06557 -672.06557 Loop time of 21.1596 on 1 procs for 1000 steps with 4000 atoms Performance: 4.083 ns/day, 5.878 hours/ns, 47.260 timesteps/s, 189.039 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.985 | 20.985 | 20.985 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030653 | 0.030653 | 0.030653 | 0.0 | 0.14 Output | 5.0565e-05 | 5.0565e-05 | 5.0565e-05 | 0.0 | 0.00 Modify | 0.13084 | 0.13084 | 0.13084 | 0.0 | 0.62 Other | | 0.01317 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8350 ave 8350 max 8350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 965312 ave 965312 max 965312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 965312 Ave neighs/atom = 241.328 Neighbor list builds = 0 Dangerous builds = 0 43888.6212439971 LAMMPS calculation completed